Chemoinformaics analysis of 4-METHYLBENZALDEHYDE


Molecular Weight 120.151 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 7
Exact Molecular Weight 120.058 nRing 1
Solubility: LogS -2.206 nHRing 0
Solubility: LogP 2.062 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 19.4963
nHD 0 BPOL 8.89366
QED 0.516
Synth 1.522
Natural Product Likeliness -0.187
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.019
HIA 0.006
CACO-2 -4.331
MDCK 0.0000224
BBB 0.985
PPB 0.81856
VDSS 1.206
FU 0.189061
CYP1A2-inh 0.968
CYP1A2-sub 0.477
CYP2c19-inh 0.517
CYP2c19-sub 0.6
CYP2c9-inh 0.133
CYP2c9-sub 0.621
CYP2d6-inh 0.01
CYP2d6-sub 0.682
CYP3a4-inh 0.023
CYP3a4-sub 0.365
CL 5.424
T12 0.671
hERG 0.071
Ames 0.051
ROA 0.02
SkinSen 0.284
Carcinogencity 0.172
EI 0.997
Respiratory 0.975
NR-Aromatase 0.005
Antiviral No
Prediction 0.899946